HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10214",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10212",
"results": [
{
"id": "mp-1196382",
"created_at": "2022-09-04T14:41:32.488995Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.700243 0.000000 0.000000\n-4.748358 -8.824605 0.000000\n-2.128133 0.542874 -10.206133\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.000000 0.500000 Ni\n0.460279 0.211845 0.624930 H\n0.539721 0.788155 0.375070 H\n0.627095 0.225909 0.703773 H\n0.372905 0.774091 0.296227 H\n0.666199 0.280102 0.366996 H\n0.333801 0.719898 0.633004 H\n0.710669 0.153467 0.346821 H\n0.289331 0.846533 0.653179 H\n0.083922 0.861050 0.395672 H\n0.916078 0.138950 0.604328 H\n0.294916 0.006461 0.330891 H\n0.705084 0.993539 0.669109 H\n0.866955 0.438618 0.833311 H\n0.133045 0.561382 0.166689 H\n0.830119 0.302955 0.922444 H\n0.169881 0.697045 0.077556 H\n0.317670 0.355833 0.968948 H\n0.682330 0.644167 0.031052 H\n0.060778 0.269070 0.185546 H\n0.939222 0.730930 0.814454 H\n0.670951 0.567525 0.481562 H\n0.329049 0.432475 0.518438 H\n0.522587 0.489409 0.333983 H\n0.477413 0.510591 0.666017 H\n0.510953 0.653526 0.164682 H\n0.489047 0.346474 0.835318 H\n0.677991 0.836639 0.161910 H\n0.322009 0.163361 0.838090 H\n0.849658 0.827314 0.505406 H\n0.150342 0.172686 0.494594 H\n0.880974 0.943319 0.368842 H\n0.119026 0.056681 0.631158 H\n0.797049 0.491488 0.143322 H\n0.202951 0.508512 0.856678 H\n0.592142 0.418617 0.152557 H\n0.407858 0.581383 0.847443 H\n0.023625 0.927009 0.081458 H\n0.976375 0.072991 0.918542 H\n0.969222 0.864777 0.119825 H\n0.030778 0.135223 0.880175 H\n0.930592 0.600949 0.492869 H\n0.069408 0.399051 0.507131 H\n0.001350 0.599771 0.348166 H\n0.998650 0.400229 0.651834 H\n0.649037 0.569114 0.374170 C\n0.350963 0.430886 0.625830 C\n0.643356 0.720264 0.192766 C\n0.356644 0.279736 0.807234 C\n0.851045 0.827703 0.398973 C\n0.148955 0.172297 0.601027 C\n0.714022 0.516160 0.182567 C\n0.285978 0.483840 0.817433 C\n0.289035 0.145441 0.175300 C\n0.710965 0.854559 0.824700 C\n0.920485 0.627678 0.387321 C\n0.079515 0.372322 0.612679 C\n0.682754 0.723137 0.336214 N\n0.317246 0.276863 0.663786 N\n0.752089 0.521104 0.326055 N\n0.247911 0.478896 0.673945 N\n0.724798 0.658474 0.129851 N\n0.275202 0.341526 0.870149 N\n0.961875 0.784176 0.364815 N\n0.038125 0.215824 0.635185 N\n0.943119 0.296027 0.186187 Cl\n0.056881 0.703973 0.813813 Cl\n0.548072 0.187691 0.621206 O\n0.451928 0.812309 0.378794 O\n0.619691 0.169770 0.348075 O\n0.380309 0.830230 0.651925 O\n0.290862 0.991716 0.423240 O\n0.709138 0.008284 0.576760 O\n0.778712 0.348643 0.858866 O\n0.221288 0.651357 0.141134 O\n0.255387 0.240605 0.178297 O\n0.744613 0.759395 0.821703 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.1216408606129868,
"density_atomic": 0.08813565021872967,
"volume": 873.65328115134,
"volume_molar": 6.83280913575224,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -418.06410749,
"energy_per_atom": -5.429403993376623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.65310749,
"band_gap": 1.7314,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.989000Z",
"spacegroup": 2
},
{
"id": "mp-1009601",
"created_at": "2022-09-04T14:40:15.916502Z",
"structure_string": "Pd1 N1\n1.0\n1.508369 -2.612571 0.000000\n1.508369 2.612571 0.000000\n0.000000 0.000000 2.879205\nPd N\n1 1\ndirect\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pd",
"N"
],
"chemical_system": "N-Pd",
"density": 8.812387782457836,
"density_atomic": 0.0881356703721102,
"volume": 22.69228782802659,
"volume_molar": 6.832807573340539,
"formula_full": "Pd1 N1",
"formula_reduced": "PdN",
"formula_anonymous": "AB",
"energy": -11.23825131,
"energy_per_atom": -5.619125655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.87725131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.949000Z",
"spacegroup": 187
},
{
"id": "mp-1215572",
"created_at": "2022-09-04T14:46:12.468251Z",
"structure_string": "Yb1 Sc1 B2 O6\n1.0\n5.609669 -2.456587 0.000000\n5.609669 2.456587 0.000000\n4.533880 0.000000 4.116691\nYb Sc B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sc\n0.755462 0.755462 0.755462 B\n0.244538 0.244538 0.244538 B\n0.488431 0.728265 0.046931 O\n0.728265 0.046931 0.488431 O\n0.046931 0.488431 0.728265 O\n0.271735 0.953069 0.511569 O\n0.953069 0.511569 0.271735 O\n0.511569 0.271735 0.953069 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Yb",
"Sc",
"B",
"O"
],
"chemical_system": "B-O-Sc-Yb",
"density": 4.911814070962848,
"density_atomic": 0.08813579956181662,
"volume": 113.46127282803178,
"volume_molar": 6.832797557791706,
"formula_full": "Yb1 Sc1 B2 O6",
"formula_reduced": "YbSc(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -82.88435143,
"energy_per_atom": -8.288435143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.76235143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0004404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.151000Z",
"spacegroup": 148
},
{
"id": "mp-531268",
"created_at": "2022-09-04T14:41:55.076883Z",
"structure_string": "Mn8 V16 O32\n1.0\n5.226165 0.000000 3.017328\n1.742055 4.927276 3.017328\n-0.206082 -0.145722 24.495565\nMn V O\n8 16 32\ndirect\n0.502990 0.502990 0.997758 Mn\n0.498439 0.498439 0.251171 Mn\n0.130204 0.130204 0.527347 Mn\n0.128731 0.128731 0.778451 Mn\n0.877732 0.877732 0.216701 Mn\n0.875936 0.875936 0.468048 Mn\n0.874222 0.874222 0.719334 Mn\n0.876706 0.876706 0.967471 Mn\n0.124127 0.124127 0.031905 V\n0.500235 0.998720 0.125203 V\n0.123162 0.123162 0.282629 V\n0.500235 0.500235 0.125203 V\n0.504134 0.987270 0.376116 V\n0.998720 0.500235 0.125203 V\n0.504134 0.504134 0.376116 V\n0.492120 0.492120 0.505910 V\n0.503008 0.995171 0.624703 V\n0.987270 0.504134 0.376116 V\n0.503008 0.503008 0.624703 V\n0.497875 0.497875 0.751594 V\n0.500006 0.005867 0.873531 V\n0.995171 0.503008 0.624703 V\n0.500006 0.500006 0.873531 V\n0.005867 0.500006 0.873531 V\n0.248651 0.248651 0.066634 O\n0.248651 0.736165 0.066634 O\n0.253871 0.253871 0.184597 O\n0.736165 0.248651 0.066634 O\n0.241992 0.241992 0.319970 O\n0.288016 0.746687 0.179653 O\n0.738739 0.738739 0.070946 O\n0.746687 0.288016 0.179653 O\n0.266447 0.266447 0.425165 O\n0.241992 0.736135 0.319970 O\n0.736135 0.241992 0.319970 O\n0.746687 0.746687 0.179653 O\n0.289656 0.727829 0.438671 O\n0.256192 0.256192 0.568125 O\n0.739776 0.739776 0.320168 O\n0.265236 0.265236 0.676073 O\n0.727829 0.289656 0.438671 O\n0.256192 0.715115 0.568125 O\n0.727829 0.727829 0.438671 O\n0.715115 0.256192 0.568125 O\n0.263277 0.263277 0.814623 O\n0.290132 0.734316 0.685309 O\n0.738873 0.738873 0.570846 O\n0.734316 0.290132 0.685309 O\n0.253836 0.253836 0.934623 O\n0.263277 0.714952 0.814623 O\n0.714952 0.263277 0.814623 O\n0.734316 0.734316 0.685309 O\n0.289337 0.751981 0.926675 O\n0.737830 0.737830 0.821628 O\n0.751981 0.289337 0.926675 O\n0.751981 0.751981 0.926675 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 4.616837637801621,
"density_atomic": 0.08813690660659941,
"volume": 635.3751470987853,
"volume_molar": 6.832711734347484,
"formula_full": "Mn8 V16 O32",
"formula_reduced": "MnV2O4",
"formula_anonymous": "AB2C4",
"energy": -509.61513339,
"energy_per_atom": -9.100270239107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.08713339,
"band_gap": 0.1326,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9987874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.750000Z",
"spacegroup": 160
},
{
"id": "mp-753270",
"created_at": "2022-09-04T14:39:14.541020Z",
"structure_string": "Li4 V6 P8 O28\n1.0\n-2.918631 6.457975 0.168755\n0.976207 1.666678 7.227168\n8.283757 6.523734 0.095391\nLi V P O\n4 6 8 28\ndirect\n0.690939 0.690390 0.334423 Li\n0.191030 0.690339 0.834428 Li\n0.309077 0.309610 0.665619 Li\n0.809028 0.309605 0.165580 Li\n0.499840 0.000548 0.499966 V\n0.661485 0.311255 0.853750 V\n0.338585 0.688697 0.146204 V\n0.999629 0.000058 0.999910 V\n0.160488 0.311253 0.353939 V\n0.839575 0.688515 0.646200 V\n0.270662 0.656078 0.465611 P\n0.770475 0.656043 0.965731 P\n0.729469 0.343964 0.534377 P\n0.229504 0.343882 0.034291 P\n0.982191 0.932113 0.331149 P\n0.482283 0.932088 0.831099 P\n0.017802 0.067866 0.668842 P\n0.517671 0.067843 0.168904 P\n0.039839 0.850623 0.204005 O\n0.540042 0.850555 0.703971 O\n0.960147 0.149402 0.795958 O\n0.460010 0.149489 0.295980 O\n0.302866 0.550019 0.352305 O\n0.803008 0.549979 0.852370 O\n0.697234 0.449986 0.647689 O\n0.197010 0.449911 0.147668 O\n0.972246 0.142176 0.300939 O\n0.472298 0.142154 0.800975 O\n0.027863 0.857812 0.699061 O\n0.527687 0.857793 0.199035 O\n0.454447 0.716950 0.483773 O\n0.954370 0.716847 0.983816 O\n0.545600 0.283221 0.516239 O\n0.045627 0.283063 0.016180 O\n0.150965 0.858086 0.414765 O\n0.650993 0.858065 0.914769 O\n0.849030 0.141877 0.585240 O\n0.348999 0.141858 0.085245 O\n0.856241 0.447662 0.407169 O\n0.356393 0.447584 0.907145 O\n0.143891 0.552297 0.592819 O\n0.643605 0.552343 0.092868 O\n0.204046 0.143007 0.572504 O\n0.704014 0.142879 0.072542 O\n0.795885 0.857119 0.427495 O\n0.295912 0.857095 0.927451 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.2744928749477817,
"density_atomic": 0.08813710659813268,
"volume": 521.9141151267902,
"volume_molar": 6.832696230270383,
"formula_full": "Li4 V6 P8 O28",
"formula_reduced": "Li2V3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -363.97427015,
"energy_per_atom": -7.912484133695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.53827015,
"band_gap": 2.9492000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.198000Z",
"spacegroup": 2
},
{
"id": "mp-1235008",
"created_at": "2022-09-04T14:42:37.873162Z",
"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.472070 0.000000 0.000000\n0.000000 -8.648330 -0.000000\n3.736036 4.324165 7.549814\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Zn\n0.482926 0.857053 0.187458 H\n0.704533 0.330406 0.187458 H\n0.295467 0.142947 0.812542 H\n0.517074 0.669594 0.812542 H\n0.660136 0.045105 0.321502 H\n0.661366 0.276397 0.321502 H\n0.338634 0.954895 0.678498 H\n0.339864 0.723603 0.678498 H\n0.703012 0.856557 0.187764 H\n0.484753 0.331207 0.187764 H\n0.515247 0.143443 0.812236 H\n0.296988 0.668793 0.812236 H\n0.947563 0.791769 0.895471 H\n0.947908 0.103702 0.895471 H\n0.052092 0.208231 0.104529 H\n0.052437 0.896298 0.104529 H\n0.920992 0.815689 0.632056 H\n0.711064 0.816367 0.632056 H\n0.288936 0.184311 0.367944 H\n0.079008 0.183633 0.367944 H\n0.500000 0.000000 -0.000000 Pt\n0.923773 0.318044 0.637136 C\n0.713364 0.319093 0.637136 C\n0.286636 0.681956 0.362864 C\n0.076227 0.680907 0.362864 C\n0.597898 0.932729 0.197020 N\n0.599120 0.264291 0.197020 N\n0.400880 0.067271 0.802980 N\n0.402102 0.735709 0.802980 N\n0.075335 0.393337 0.789465 O\n0.714130 0.396126 0.789465 O\n0.285870 0.606663 0.210535 O\n0.924665 0.603874 0.210535 O\n0.927451 0.244016 0.489527 O\n0.562075 0.245512 0.489527 O\n0.437925 0.755984 0.510473 O\n0.072549 0.754488 0.510473 O\n0.000000 0.774870 -0.000000 O\n0.000000 0.225130 -0.000000 O\n0.856069 0.856069 0.712138 O\n0.143931 0.143931 0.287862 O\n",
"nsites": 43,
"nelements": 7,
"elements": [
"Mg",
"Zn",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-Pt-Zn",
"density": 2.045634344369198,
"density_atomic": 0.08813715313756534,
"volume": 487.8759804379564,
"volume_molar": 6.832692622372977,
"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "MgZnH20PtC4(NO3)4",
"formula_anonymous": "ABCD4E4F12G20",
"energy": -248.46556409,
"energy_per_atom": -5.778268932325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.77756409,
"band_gap": 0.5716999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.349000Z",
"spacegroup": 71
},
{
"id": "mp-1041038",
"created_at": "2022-09-04T14:42:52.317124Z",
"structure_string": "Zn4 Co8 P8 O36\n1.0\n6.182161 0.000000 0.000000\n0.057364 7.176658 0.000000\n0.030868 0.169660 14.320762\nZn Co P O\n4 8 8 36\ndirect\n0.250584 0.102993 0.772238 Zn\n0.250883 0.400563 0.277792 Zn\n0.749117 0.599437 0.722208 Zn\n0.749416 0.897007 0.227762 Zn\n0.248484 0.648179 0.879681 Co\n0.751516 0.351821 0.120319 Co\n0.750138 0.149716 0.621803 Co\n0.249862 0.850284 0.378197 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.747082 0.635649 0.929010 P\n0.252918 0.364351 0.070990 P\n0.250265 0.136284 0.568681 P\n0.749735 0.863716 0.431319 P\n0.249510 0.613366 0.697662 P\n0.249685 0.882904 0.198955 P\n0.750315 0.117096 0.801045 P\n0.750490 0.386634 0.302338 P\n0.964425 0.392736 0.361240 O\n0.463363 0.606362 0.638378 O\n0.036630 0.897985 0.140271 O\n0.536454 0.103657 0.859277 O\n0.035575 0.607264 0.638760 O\n0.536637 0.393638 0.361622 O\n0.963370 0.102015 0.859729 O\n0.463546 0.896343 0.140723 O\n0.749473 0.665643 0.480345 O\n0.250527 0.334357 0.519655 O\n0.257385 0.170943 0.021483 O\n0.742615 0.829057 0.978517 O\n0.264192 0.867070 0.955545 O\n0.735808 0.132930 0.044455 O\n0.750545 0.361184 0.544869 O\n0.249455 0.638816 0.455131 O\n0.248649 0.796553 0.756333 O\n0.751351 0.203447 0.243667 O\n0.749986 0.302158 0.742425 O\n0.250014 0.697842 0.257575 O\n0.559868 0.867996 0.360589 O\n0.059702 0.132828 0.639329 O\n0.440047 0.373411 0.142167 O\n0.941989 0.633089 0.860637 O\n0.440132 0.132004 0.639411 O\n0.940298 0.867172 0.360671 O\n0.559953 0.626589 0.857833 O\n0.058011 0.366911 0.139363 O\n0.248389 0.517763 0.999034 O\n0.750997 0.961126 0.725060 O\n0.751190 0.548687 0.228925 O\n0.248810 0.451313 0.771075 O\n0.250534 0.987553 0.497297 O\n0.749466 0.012447 0.502703 O\n0.751611 0.482237 0.000966 O\n0.249003 0.038874 0.274940 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Zn",
"density": 4.068860255636957,
"density_atomic": 0.08813721800030917,
"volume": 635.372902282933,
"volume_molar": 6.83268759399562,
"formula_full": "Zn4 Co8 P8 O36",
"formula_reduced": "ZnCo2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -393.78363885,
"energy_per_atom": -7.03185069375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.94763885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0129804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.521000Z",
"spacegroup": 2
},
{
"id": "mp-757776",
"created_at": "2022-09-04T14:44:26.546063Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n5.119479 0.000000 0.000000\n0.000000 8.110999 0.000000\n0.000000 5.365233 13.115312\nLi Co P O\n8 4 8 28\ndirect\n0.182930 0.975924 0.678424 Li\n0.317070 0.975924 0.178424 Li\n0.719177 0.425412 0.838213 Li\n0.219177 0.574588 0.661787 Li\n0.780823 0.425412 0.338213 Li\n0.280823 0.574588 0.161787 Li\n0.682930 0.024076 0.821576 Li\n0.817070 0.024076 0.321576 Li\n0.286765 0.723450 0.878142 Co\n0.213235 0.723450 0.378142 Co\n0.786765 0.276550 0.621858 Co\n0.713235 0.276550 0.121858 Co\n0.706564 0.812410 0.692431 P\n0.711370 0.698832 0.521342 P\n0.793436 0.812410 0.192431 P\n0.211370 0.301168 0.978658 P\n0.788630 0.698832 0.021342 P\n0.206564 0.187590 0.807569 P\n0.288630 0.301168 0.478658 P\n0.293436 0.187590 0.307569 P\n0.270520 0.002747 0.806470 O\n0.229480 0.002747 0.306470 O\n0.655740 0.783623 0.917786 O\n0.752138 0.846086 0.572744 O\n0.416708 0.762940 0.716069 O\n0.896208 0.670010 0.757066 O\n0.415240 0.676248 0.513283 O\n0.844260 0.783623 0.417786 O\n0.747862 0.846086 0.072744 O\n0.355070 0.466986 0.906676 O\n0.083292 0.762940 0.216069 O\n0.603792 0.670010 0.257066 O\n0.855070 0.533014 0.593324 O\n0.084760 0.676248 0.013283 O\n0.915240 0.323752 0.986717 O\n0.144930 0.466986 0.406676 O\n0.396208 0.329990 0.742934 O\n0.916708 0.237060 0.783931 O\n0.644930 0.533014 0.093324 O\n0.252138 0.153914 0.927256 O\n0.155740 0.216377 0.582214 O\n0.584760 0.323752 0.486717 O\n0.103792 0.329990 0.242934 O\n0.583292 0.237060 0.283931 O\n0.247862 0.153914 0.427256 O\n0.344260 0.216377 0.082214 O\n0.770520 0.997253 0.693530 O\n0.729480 0.997253 0.193530 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0095565182559487,
"density_atomic": 0.08813785910771861,
"volume": 544.6013834002514,
"volume_molar": 6.832637893598003,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -345.14920765,
"energy_per_atom": -7.190608492708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.36120765,
"band_gap": 2.817,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9982183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.943000Z",
"spacegroup": 14
},
{
"id": "mp-772509",
"created_at": "2022-09-04T14:39:12.578953Z",
"structure_string": "Li4 Nb2 V6 O16\n1.0\n-3.030487 1.749652 4.948764\n6.132985 7.040185 4.978163\n-3.030487 5.248957 0.000000\nLi Nb V O\n4 2 6 16\ndirect\n0.436026 0.691921 0.436026 Li\n0.936026 0.191921 0.936026 Li\n0.063974 0.808079 0.063974 Li\n0.563974 0.308079 0.563974 Li\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.367421 0.897737 0.367421 O\n0.867421 0.397737 0.867421 O\n0.132579 0.602263 0.132579 O\n0.632579 0.102263 0.632579 O\n0.595439 0.123990 0.140286 O\n0.095439 0.623990 0.640286 O\n0.140286 0.123990 0.595439 O\n0.640286 0.623990 0.095439 O\n0.140286 0.123990 0.140286 O\n0.640286 0.623990 0.640286 O\n0.359714 0.376010 0.359714 O\n0.859714 0.876010 0.859714 O\n0.359714 0.376010 0.904561 O\n0.859714 0.876010 0.404561 O\n0.904561 0.376010 0.359714 O\n0.404561 0.876010 0.859714 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.052070024742119,
"density_atomic": 0.08813797301008074,
"volume": 317.6837297676169,
"volume_molar": 6.832629063651397,
"formula_full": "Li4 Nb2 V6 O16",
"formula_reduced": "Li2NbV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -235.54618426,
"energy_per_atom": -8.412363723571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.35418426,
"band_gap": 0.8755000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0014608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.040000Z",
"spacegroup": 166
},
{
"id": "mp-505108",
"created_at": "2022-09-04T14:47:10.192320Z",
"structure_string": "Fe4 Sn4 H48 O24 F24\n1.0\n6.661974 -0.026917 -0.749369\n-0.860018 6.587302 5.954666\n1.647015 -13.268876 14.916679\nFe Sn H O F\n4 4 48 24 24\ndirect\n0.500049 0.499848 0.500036 Fe\n0.500096 0.999971 0.750031 Fe\n0.499980 0.499985 0.000044 Fe\n0.500019 0.000081 0.249946 Fe\n0.000171 0.999880 0.499954 Sn\n0.999980 0.500009 0.750019 Sn\n0.999834 0.000120 0.000050 Sn\n0.000009 0.500012 0.249961 Sn\n0.699132 0.257419 0.466987 H\n0.699321 0.757545 0.716891 H\n0.699099 0.257534 0.966856 H\n0.697150 0.757215 0.217635 H\n0.191669 0.511438 0.406181 H\n0.191705 0.011283 0.656178 H\n0.191368 0.511441 0.906169 H\n0.189065 0.011824 0.156525 H\n0.323672 0.445085 0.627080 H\n0.323721 0.945039 0.877073 H\n0.323511 0.444873 0.126893 H\n0.321933 0.945310 0.376338 H\n0.300916 0.742433 0.533097 H\n0.300674 0.242496 0.783101 H\n0.300876 0.742604 0.033040 H\n0.302791 0.242892 0.282368 H\n0.808743 0.488537 0.593828 H\n0.808423 0.988681 0.843855 H\n0.808410 0.488584 0.093818 H\n0.810866 0.988195 0.343447 H\n0.676509 0.555083 0.373090 H\n0.676211 0.054910 0.622991 H\n0.676274 0.554905 0.872952 H\n0.678035 0.054642 0.123657 H\n0.463473 0.197273 0.457457 H\n0.463545 0.697451 0.707600 H\n0.463379 0.197363 0.957554 H\n0.462105 0.697975 0.206220 H\n0.112539 0.372675 0.454633 H\n0.112484 0.872785 0.704756 H\n0.112542 0.372696 0.954653 H\n0.110832 0.872286 0.204499 H\n0.281856 0.287923 0.587790 H\n0.281678 0.787904 0.837818 H\n0.281986 0.287757 0.087581 H\n0.283250 0.787828 0.337145 H\n0.536614 0.802591 0.542458 H\n0.536437 0.302611 0.792378 H\n0.536525 0.802755 0.042516 H\n0.537865 0.302106 0.293774 H\n0.887550 0.627288 0.545352 H\n0.887545 0.127175 0.795253 H\n0.887413 0.627357 0.045344 H\n0.889172 0.127738 0.295481 H\n0.718049 0.712158 0.412419 H\n0.718248 0.212112 0.662202 H\n0.718041 0.712083 0.912210 H\n0.716773 0.212148 0.162834 H\n0.566682 0.289264 0.462414 O\n0.566846 0.789429 0.712422 O\n0.566606 0.289373 0.962352 O\n0.565311 0.789582 0.212188 O\n0.214198 0.465508 0.449489 O\n0.214292 0.965515 0.699525 O\n0.214293 0.465473 0.949435 O\n0.211736 0.965673 0.199756 O\n0.364393 0.390324 0.588213 O\n0.364398 0.890220 0.838211 O\n0.364602 0.390092 0.088068 O\n0.365053 0.890519 0.337830 O\n0.433387 0.710570 0.537646 O\n0.433146 0.210614 0.787599 O\n0.433338 0.710753 0.037592 O\n0.434639 0.210507 0.287814 O\n0.785837 0.534479 0.550565 O\n0.785748 0.034438 0.800520 O\n0.785782 0.534533 0.050519 O\n0.788223 0.034404 0.300220 O\n0.635362 0.609829 0.411913 O\n0.635583 0.109781 0.661844 O\n0.635612 0.609650 0.911832 O\n0.634944 0.109488 0.162153 O\n0.265094 0.538830 0.700690 F\n0.264793 0.038669 0.950608 F\n0.264332 0.538651 0.200125 F\n0.264665 0.038392 0.450231 F\n0.940070 0.201025 0.468197 F\n0.939986 0.701103 0.718182 F\n0.939767 0.201114 0.968121 F\n0.938437 0.700442 0.218084 F\n0.137869 0.602877 0.330992 F\n0.137655 0.102143 0.581119 F\n0.136798 0.602245 0.831284 F\n0.137349 0.102591 0.081146 F\n0.735701 0.461339 0.299820 F\n0.735177 0.961334 0.549398 F\n0.734838 0.461222 0.799309 F\n0.735340 0.961604 0.049774 F\n0.060250 0.798901 0.531868 F\n0.059997 0.298889 0.781808 F\n0.059910 0.798976 0.031811 F\n0.061536 0.299592 0.281877 F\n0.863218 0.397758 0.668737 F\n0.862355 0.897832 0.918894 F\n0.862105 0.397107 0.168943 F\n0.862635 0.897433 0.418849 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Fe",
"Sn",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-O-Sn",
"density": 2.232736649178205,
"density_atomic": 0.0881390608042801,
"volume": 1179.9535762122584,
"volume_molar": 6.832544736745778,
"formula_full": "Fe4 Sn4 H48 O24 F24",
"formula_reduced": "FeSnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -558.69294635,
"energy_per_atom": -5.372047561057693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.09294635,
"band_gap": 2.0402,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.819000Z",
"spacegroup": 148
},
{
"id": "mp-16097",
"created_at": "2022-09-04T14:47:13.183084Z",
"structure_string": "Ce1 Sc3 B4 O12\n1.0\n3.915963 -4.941805 0.000000\n3.915963 4.941805 0.000000\n-2.320416 0.000000 5.862753\nCe Sc B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.548034 0.451966 Sc\n0.451966 0.000000 0.548034 Sc\n0.548034 0.451966 0.000000 Sc\n0.500000 0.500000 0.500000 B\n0.950420 0.049580 0.500000 B\n0.500000 0.950420 0.049580 B\n0.049580 0.500000 0.950420 B\n0.090735 0.909265 0.500000 O\n0.640452 0.500000 0.359548 O\n0.500000 0.359548 0.640452 O\n0.359548 0.640452 0.500000 O\n0.030399 0.627539 0.799189 O\n0.627539 0.799189 0.030399 O\n0.799189 0.030399 0.627539 O\n0.372461 0.969601 0.200811 O\n0.969601 0.200811 0.372461 O\n0.200811 0.372461 0.969601 O\n0.909265 0.500000 0.090735 O\n0.500000 0.090735 0.909265 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ce",
"Sc",
"B",
"O"
],
"chemical_system": "B-Ce-O-Sc",
"density": 3.7338017481265697,
"density_atomic": 0.08814023787126737,
"volume": 226.91111895126565,
"volume_molar": 6.832453491668126,
"formula_full": "Ce1 Sc3 B4 O12",
"formula_reduced": "CeSc3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -179.88018633,
"energy_per_atom": -8.9940093165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.63618633,
"band_gap": 0.2621000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.422000Z",
"spacegroup": 155
},
{
"id": "mp-755612",
"created_at": "2022-09-04T14:44:58.985550Z",
"structure_string": "Dy4 Ga4 O12\n1.0\n5.307153 0.000000 0.000000\n0.000000 5.597165 0.000000\n0.000000 0.000000 7.638740\nDy Ga O\n4 4 12\ndirect\n0.481589 0.067681 0.250000 Dy\n0.018411 0.567681 0.250000 Dy\n0.518411 0.932319 0.750000 Dy\n0.981589 0.432319 0.750000 Dy\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.390388 0.537442 0.750000 O\n0.109612 0.037442 0.750000 O\n0.609612 0.462558 0.250000 O\n0.890388 0.962558 0.250000 O\n0.805725 0.695481 0.556116 O\n0.694275 0.195481 0.943884 O\n0.194275 0.304519 0.056116 O\n0.305725 0.804519 0.443884 O\n0.194275 0.304519 0.443884 O\n0.305725 0.804519 0.056116 O\n0.805725 0.695481 0.943884 O\n0.694275 0.195481 0.556116 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"O"
],
"chemical_system": "Dy-Ga-O",
"density": 8.202734054916514,
"density_atomic": 0.0881411169330224,
"volume": 226.90885588842502,
"volume_molar": 6.832385349253252,
"formula_full": "Dy4 Ga4 O12",
"formula_reduced": "DyGaO3",
"formula_anonymous": "ABC3",
"energy": -152.59383553,
"energy_per_atom": -7.6296917765000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.34983553,
"band_gap": 3.6351,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.088000Z",
"spacegroup": 62
}
]
}